Dear Christoph, Thank you for your suggestion. Now, it works.
Cheers, Sanjeet On Sun, Nov 6, 2022 at 1:41 PM Christoph Junghans <[email protected]> wrote: > On Sat, Nov 5, 2022 at 7:57 PM Sanjeet Singh <[email protected]> wrote: > > > > Hello Christoph, > > > > I am trying to use a manually made topology.xml file in VOTCA. But, > whenever I run it with the following command: > > > > csg_dump --top topology.xml > > > > It always shows Boundary Condition: Open, inspite of box dimension > specified in the topology.xml file. > > > > Here are the first few lines of my topology.xml file, where I have > specified the box dimension. > > > > <topology name=""> > Just move the box line here! That should fix the problem. > VOTCA looks for the <box> property directly under <topology> and not > in the <molecules> section. > > Christoph > > > <molecules> > > <clear/> > > <box xx="100.0" yy="100.0" zz="100.0" /> > > <!-- define molecule, number of beads, number of mols --> > > <molecule name="PEOAA" nmols="1" nbeads="75"> > > <!-- composition of molecule, bead definition --> > > <bead name="C1" type="C" mass="12.0112" q="0.054" /> > > <bead name="C2" type="C" mass="12.0112" q="-0.159" /> > > > > Can you please help me with the reason as why the box dimension is not > read by the csg_dump command? > > > > I am also attaching my topology.xml file for your reference. > > > > Thank you. > > > > Sanjeet > > > > -- > > Join us on Slack: https://join.slack.com/t/votca/signup > > --- > > You received this message because you are subscribed to the Google > Groups "votca" group. > > To unsubscribe from this group and stop receiving emails from it, send > an email to [email protected]. > > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/cb3c6b11-c818-42db-b4c8-07e1feb4ca07n%40googlegroups.com > . > > > > -- > Christoph Junghans > Web: http://www.compphys.de > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/CAHG27e7QkTvgfv%2ByoseafS41CwtAzwEd4XCf%2BL%3Di0yw62uS%2BbA%40mail.gmail.com > . > -- *Sanjeet Kumar Singh* *Postdoctoral Fellow* *LPCM Lab.* *University De Sherbrooke* *Sherbrooke, Canada.* -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CABgeOedKgZM8k0khUm4%3DZkCYSb0AgELT6QULPeFPwg1YbkWFhA%40mail.gmail.com.
